(4S)-4-[(4,6-diphenylpyridine-2-carbonyl)amino]-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid

C34H34N4O4 — CID 45270274

IUPAC(4S)-4-[(4,6-diphenylpyridine-2-carbonyl)amino]-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid
SMILESCc1cccc(N2CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c3cc(-c4ccccc4)cc(-c4ccccc4)n3)CC2)c1
InChIInChI=1S/C34H34N4O4/c1-24-9-8-14-28(21-24)37-17-19-38(20-18-37)34(42)29(15-16-32(39)40)36-33(41)31-23-27(25-10-4-2-5-11-25)22-30(35-31)26-12-6-3-7-13-26/h2-14,21-23,29H,15-20H2,1H3,(H,36,41)(H,39,40)/t29-/m0/s1
InChIKeyFOQKHCZMYCAQKQ-LJAQVGFWSA-N
MW562.67 g/mol
LogP5.04
Rot. Bonds9

About (4S)-4-[(4,6-diphenylpyridine-2-carbonyl)amino]-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid

(4S)-4-[(4,6-diphenylpyridine-2-carbonyl)amino]-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid (PubChem CID 45270274) has the molecular formula C34H34N4O4 and a molecular weight of 562.67 g/mol. Its IUPAC name is (4S)-4-[(4,6-diphenylpyridine-2-carbonyl)amino]-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[(4,6-diphenylpyridine-2-carbonyl)amino]-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid
PubChem CID45270274
Molecular FormulaC34H34N4O4
Molecular Weight562.67 g/mol
Exact Mass562.26
IUPAC Name(4S)-4-[(4,6-diphenylpyridine-2-carbonyl)amino]-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid
SMILESCc1cccc(N2CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c3cc(-c4ccccc4)cc(-c4ccccc4)n3)CC2)c1
InChIInChI=1S/C34H34N4O4/c1-24-9-8-14-28(21-24)37-17-19-38(20-18-37)34(42)29(15-16-32(39)40)36-33(41)31-23-27(25-10-4-2-5-11-25)22-30(35-31)26-12-6-3-7-13-26/h2-14,21-23,29H,15-20H2,1H3,(H,36,41)(H,39,40)/t29-/m0/s1
InChIKeyFOQKHCZMYCAQKQ-LJAQVGFWSA-N
XLogP5.04
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(4,6-diphenylpyridine-2-carbonyl)amino]-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[(4,6-diphenylpyridine-2-carbonyl)amino]-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid (CID 45270274) is (4S)-4-[(4,6-diphenylpyridine-2-carbonyl)amino]-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[(4,6-diphenylpyridine-2-carbonyl)amino]-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[(4,6-diphenylpyridine-2-carbonyl)amino]-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid is Cc1cccc(N2CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c3cc(-c4ccccc4)cc(-c4ccccc4)n3)CC2)c1.
What is the InChIKey of (4S)-4-[(4,6-diphenylpyridine-2-carbonyl)amino]-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid?
The InChIKey is FOQKHCZMYCAQKQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H34N4O4/c1-24-9-8-14-28(21-24)37-17-19-38(20-18-37)34(42)29(15-16-32(39)40)36-33(41)31-23-27(25-10-4-2-5-11-25)22-30(35-31)26-12-6-3-7-13-26/h2-14,21-23,29H,15-20H2,1H3,(H,36,41)(H,39,40)/t29-/m0/s1.
What are the key properties of (4S)-4-[(4,6-diphenylpyridine-2-carbonyl)amino]-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid?
(4S)-4-[(4,6-diphenylpyridine-2-carbonyl)amino]-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid has a molecular weight of 562.67 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(4,6-diphenylpyridine-2-carbonyl)amino]-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 45270274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).